N-(3-chloro-2-methylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase编号: 546606
• 分子式: C13H17ClN2O3
• 平均质量: 284.73868
• 单一同位素质量: 284.09277009
• SMILES: C(=O)(N1CC(O)COCC1)Nc1c(c(Cl)ccc1)C
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C13H17ClN2O3/c1-9-11(14)3-2-4-12(9)15-13(18)16-5-6-19-8-10(17)7-16/h2-4,10,17H,5-8H2,1H3,(H,15,18)
• InChIKey: DIWHAUFPIGNWKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-methylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(3-chloro-2-methylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• 别名: N-(3-chloro-2-methylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.214052
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5933934
• LogD (pH = 7.4): 1.5933928
• Log P: 1.5933934
• 摩尔折射率: 74.2741 cm^3
• 极化性: 27.994448 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 1